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{
"id": "mp-1017173",
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"structure_string": "Rb1 Mg6 Nb1\n1.0\n6.781595 0.000000 0.000000\n0.000000 6.781595 0.000000\n0.000000 0.000000 4.492134\nRb Mg Nb\n1 6 1\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.714313 0.285687 0.000000 Mg\n0.285687 0.714313 0.000000 Mg\n0.714313 0.714313 0.000000 Mg\n0.285687 0.285687 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n",
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{
"id": "mp-1017172",
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"structure_string": "Mg12 Bi2 C2\n1.0\n4.355462 0.000000 0.000000\n0.000000 6.058560 0.000000\n0.000000 0.000000 13.321305\nMg Bi C\n12 2 2\ndirect\n0.000000 0.758474 0.056626 Mg\n0.000000 0.241526 0.056626 Mg\n0.000000 0.000000 0.320206 Mg\n0.500000 0.278780 0.398783 Mg\n0.500000 0.721220 0.398783 Mg\n0.500000 0.000000 0.178304 Mg\n0.000000 0.258474 0.556626 Mg\n0.000000 0.741526 0.556626 Mg\n0.000000 0.500000 0.820206 Mg\n0.500000 0.778780 0.898783 Mg\n0.500000 0.221220 0.898783 Mg\n0.500000 0.500000 0.678304 Mg\n0.500000 0.500000 0.162240 Bi\n0.500000 0.000000 0.662240 Bi\n0.000000 0.500000 0.428432 C\n0.000000 0.000000 0.928432 C\n",
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{
"id": "mp-1017171",
"created_at": "2022-09-04T14:43:18.347782Z",
"structure_string": "Rb2 Ba2 Mg12\n1.0\n5.242050 0.000000 0.000000\n0.000000 7.100767 0.000000\n0.000000 0.000000 14.257964\nRb Ba Mg\n2 2 12\ndirect\n0.500000 0.500000 0.677946 Rb\n0.500000 0.000000 0.177946 Rb\n0.500000 0.000000 0.673426 Ba\n0.500000 0.500000 0.173426 Ba\n0.500000 0.756621 0.922486 Mg\n0.500000 0.243379 0.922486 Mg\n0.000000 0.243020 0.541091 Mg\n0.000000 0.756980 0.541091 Mg\n0.000000 0.500000 0.862889 Mg\n0.000000 0.000000 0.858581 Mg\n0.500000 0.256621 0.422486 Mg\n0.500000 0.743379 0.422486 Mg\n0.000000 0.743020 0.041091 Mg\n0.000000 0.256980 0.041091 Mg\n0.000000 0.000000 0.362889 Mg\n0.000000 0.500000 0.358581 Mg\n",
"nsites": 16,
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"density": 2.306745637603736,
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"volume": 530.7181436384828,
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"formula_full": "Rb2 Ba2 Mg12",
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{
"id": "mp-1017167",
"created_at": "2022-09-04T14:45:20.737068Z",
"structure_string": "Hf1 Mg6 C1\n1.0\n3.957858 -5.045566 0.000000\n3.957858 5.045566 0.000000\n0.000000 0.000000 4.470816\nHf Mg C\n1 6 1\ndirect\n0.637058 0.362942 0.500000 Hf\n0.924640 0.616192 0.000000 Mg\n0.383808 0.075360 0.000000 Mg\n0.409425 0.590575 0.000000 Mg\n0.716232 0.895748 0.500000 Mg\n0.104252 0.283768 0.500000 Mg\n0.203063 0.796937 0.500000 Mg\n0.621522 0.378478 0.000000 C\n",
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"updated_at": "2021-11-28T01:37:05.669000Z",
"spacegroup": 38
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{
"id": "mp-1017159",
"created_at": "2022-09-04T14:39:07.903608Z",
"structure_string": "Rb2 Mg12 C2\n1.0\n3.283259 0.000000 0.000000\n0.000000 8.311256 0.000000\n0.000000 0.000000 14.580709\nRb Mg C\n2 12 2\ndirect\n0.000000 0.500000 0.341874 Rb\n0.000000 0.000000 0.841874 Rb\n0.000000 0.326940 0.128029 Mg\n0.000000 0.673060 0.128029 Mg\n0.000000 0.000000 0.289736 Mg\n0.500000 0.833131 0.463437 Mg\n0.500000 0.166869 0.463437 Mg\n0.500000 0.000000 0.092053 Mg\n0.000000 0.826940 0.628029 Mg\n0.000000 0.173060 0.628029 Mg\n0.000000 0.500000 0.789736 Mg\n0.500000 0.333131 0.963437 Mg\n0.500000 0.666869 0.963437 Mg\n0.500000 0.500000 0.592053 Mg\n0.500000 0.500000 0.093404 C\n0.500000 0.000000 0.593404 C\n",
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"density": 2.0308877924462725,
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"formula_full": "Rb2 Mg12 C2",
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"spacegroup": 38
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{
"id": "mp-1017158",
"created_at": "2022-09-04T14:41:16.371864Z",
"structure_string": "Rb1 Mg6 Mo1\n1.0\n3.231642 -5.597368 0.000000\n3.231642 5.597368 0.000000\n0.000000 0.000000 5.136943\nRb Mg Mo\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.481887 0.963774 0.000000 Mg\n0.036226 0.518113 0.000000 Mg\n0.481887 0.518113 0.000000 Mg\n0.824723 0.649447 0.500000 Mg\n0.350553 0.175277 0.500000 Mg\n0.824723 0.175277 0.500000 Mg\n0.333333 0.666667 0.500000 Mo\n",
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"formula_full": "Rb1 Mg6 Mo1",
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"updated_at": "2021-11-28T01:35:08.775000Z",
"spacegroup": 187
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{
"id": "mp-1017157",
"created_at": "2022-09-04T14:41:25.250842Z",
"structure_string": "Hf2 Mg12 Sb2\n1.0\n5.101850 0.000000 0.000000\n0.000000 6.474850 0.000000\n0.000000 0.000000 10.859294\nHf Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.169294 Hf\n0.500000 0.000000 0.669294 Hf\n0.000000 0.248584 0.082537 Mg\n0.000000 0.751416 0.082537 Mg\n0.000000 0.500000 0.833552 Mg\n0.500000 0.255612 0.919223 Mg\n0.500000 0.744388 0.919223 Mg\n0.500000 0.500000 0.665442 Mg\n0.000000 0.748584 0.582537 Mg\n0.000000 0.251416 0.582537 Mg\n0.000000 0.000000 0.333552 Mg\n0.500000 0.755612 0.419223 Mg\n0.500000 0.244388 0.419223 Mg\n0.500000 0.000000 0.165442 Mg\n0.000000 0.500000 0.328192 Sb\n0.000000 0.000000 0.828192 Sb\n",
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"formula_full": "Hf2 Mg12 Sb2",
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{
"id": "mp-1017155",
"created_at": "2022-09-04T14:43:07.671214Z",
"structure_string": "Hf2 Mg12 Bi2\n1.0\n5.200114 0.000000 0.000000\n0.000000 6.527935 0.000000\n0.000000 0.000000 10.984998\nHf Mg Bi\n2 12 2\ndirect\n0.500000 0.500000 0.166066 Hf\n0.500000 0.000000 0.666066 Hf\n0.000000 0.249960 0.082934 Mg\n0.000000 0.750040 0.082934 Mg\n0.000000 0.500000 0.834506 Mg\n0.500000 0.258755 0.919972 Mg\n0.500000 0.741245 0.919972 Mg\n0.500000 0.500000 0.664233 Mg\n0.000000 0.749960 0.582934 Mg\n0.000000 0.250040 0.582934 Mg\n0.000000 0.000000 0.334506 Mg\n0.500000 0.758755 0.419972 Mg\n0.500000 0.241245 0.419972 Mg\n0.500000 0.000000 0.164233 Mg\n0.000000 0.500000 0.329385 Bi\n0.000000 0.000000 0.829385 Bi\n",
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{
"id": "mp-1017152",
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"structure_string": "Hf2 Mg12 Bi2\n1.0\n5.351966 0.000000 0.000000\n0.000000 6.172854 0.000000\n0.000000 0.000000 11.277810\nHf Mg Bi\n2 12 2\ndirect\n0.500000 0.500000 0.168068 Hf\n0.500000 0.000000 0.668068 Hf\n0.500000 0.252213 0.416857 Mg\n0.500000 0.747787 0.416857 Mg\n0.000000 0.739631 0.081345 Mg\n0.000000 0.260369 0.081345 Mg\n0.000000 0.000000 0.337944 Mg\n0.000000 0.500000 0.329909 Mg\n0.500000 0.752213 0.916857 Mg\n0.500000 0.247787 0.916857 Mg\n0.000000 0.239631 0.581345 Mg\n0.000000 0.760369 0.581345 Mg\n0.000000 0.500000 0.837944 Mg\n0.000000 0.000000 0.829909 Mg\n0.500000 0.000000 0.167671 Bi\n0.500000 0.500000 0.667671 Bi\n",
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{
"id": "mp-1017143",
"created_at": "2022-09-04T14:42:49.336275Z",
"structure_string": "Mg12 Bi2 Sb2\n1.0\n5.366242 0.000000 0.000000\n0.000000 6.181520 0.000000\n0.000000 0.000000 11.971977\nMg Bi Sb\n12 2 2\ndirect\n0.000000 0.754711 0.087106 Mg\n0.000000 0.245289 0.087106 Mg\n0.000000 0.000000 0.323985 Mg\n0.500000 0.249982 0.409302 Mg\n0.500000 0.750018 0.409302 Mg\n0.500000 0.000000 0.174884 Mg\n0.000000 0.254711 0.587106 Mg\n0.000000 0.745289 0.587106 Mg\n0.000000 0.500000 0.823985 Mg\n0.500000 0.749982 0.909302 Mg\n0.500000 0.250018 0.909302 Mg\n0.500000 0.500000 0.674884 Mg\n0.500000 0.500000 0.139229 Bi\n0.500000 0.000000 0.639229 Bi\n0.000000 0.500000 0.369086 Sb\n0.000000 0.000000 0.869086 Sb\n",
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{
"id": "mp-1017132",
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"structure_string": "Hf2 Mg12 Sb2\n1.0\n5.323906 0.000000 0.000000\n0.000000 6.074044 0.000000\n0.000000 0.000000 11.174742\nHf Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.169343 Hf\n0.500000 0.000000 0.669343 Hf\n0.500000 0.252085 0.417386 Mg\n0.500000 0.747915 0.417386 Mg\n0.000000 0.743120 0.081494 Mg\n0.000000 0.256880 0.081494 Mg\n0.000000 0.000000 0.335355 Mg\n0.000000 0.500000 0.330173 Mg\n0.500000 0.752085 0.917386 Mg\n0.500000 0.247915 0.917386 Mg\n0.000000 0.243120 0.581494 Mg\n0.000000 0.756880 0.581494 Mg\n0.000000 0.500000 0.835355 Mg\n0.000000 0.000000 0.830173 Mg\n0.500000 0.000000 0.167365 Sb\n0.500000 0.500000 0.667365 Sb\n",
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{
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"structure_string": "Mg12 Bi2 Sb2\n1.0\n5.312534 0.000000 0.000000\n0.000000 6.518096 0.000000\n0.000000 0.000000 11.369786\nMg Bi Sb\n12 2 2\ndirect\n0.500000 0.250435 0.416201 Mg\n0.500000 0.749565 0.416201 Mg\n0.000000 0.754558 0.080304 Mg\n0.000000 0.245442 0.080304 Mg\n0.000000 0.000000 0.334531 Mg\n0.000000 0.500000 0.337398 Mg\n0.500000 0.750435 0.916201 Mg\n0.500000 0.249565 0.916201 Mg\n0.000000 0.254558 0.580304 Mg\n0.000000 0.745442 0.580304 Mg\n0.000000 0.500000 0.834531 Mg\n0.000000 0.000000 0.837398 Mg\n0.500000 0.500000 0.167373 Bi\n0.500000 0.000000 0.667373 Bi\n0.500000 0.000000 0.167683 Sb\n0.500000 0.500000 0.667683 Sb\n",
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"energy_uncorrected": -35.77590346,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0088902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.441000Z",
"spacegroup": 38
}
]
}